Re: [AMBER-Developers] Status of the "cray" targets in AmberTools/src/Makefile?

From: Daniel Roe <>
Date: Tue, 17 Jan 2017 12:07:31 -0500

(Something strange happened with my gmail, so I'm sending this again.
Apologies if you end up receiving it twice.)

The 'cray' compiler target still works well on Blue Waters for serial
and openmp. The mpi target initially only built for AmberTools but not
for pmemd. Only took some minor fixing to get it to work though -
seems like some C-style comments made it into the Fortran source code
(.Devs, please don't do that!).

There are a bunch of flags that end up being required for the 'cray'
target, but the checks in configure point them out. The only remaining
issue is that the compiler version check function now has a
hard-coded call to the compiler with a '--version' flag, which is not
supported by cray compilers (probably others as well) and which
generates a spurious error message. The comment in configure2 seems
to indicate it may only be needed for OSX so it may be better to only
perform this call when on an OSX platform.

I can add documentation to configure about cray compilers if no one
has objections.


On Tue, Jan 17, 2017 at 9:04 AM, Daniel Roe <> wrote:
> On Tue, Jan 17, 2017 at 8:54 AM, Daniel Roe <> wrote:
>> On Tue, Jan 17, 2017 at 12:09 AM, Thomas Cheatham <> wrote:
>>> p.s. Dan if you can look at this on BW next week, I'll look at the CPPTRAJ
>>> || paper :-)
>> Deal - I'll check it out today.
>> -Dan
> Unfortunately Blue Waters appears to be moving about as fast as
> molasses today, so it might not get done until tomorrow.
> -Dan

Daniel R. Roe
Laboratory of Computational Biology
National Institutes of Health, NHLBI
5635 Fishers Ln, Rm T900
Rockville MD, 20852
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Received on Tue Jan 17 2017 - 09:30:03 PST
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